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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
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Molecule
10025984
Chemical name(s)
Guanine
Chemical formula
C
5
H
5
N
5
O
Molecular weight
151.126
Number of double bond equivalents (DBEs)
6.0
Number of all rings, size of smallest set of smallest rings
3, 2
Canonical name(s)
O=C1NC(=Nc2[nH]cnc12)N
(SMILES)
cytosine (IUPAC from
ACD/Name
)
2(1H)-pyrimidinone, 4-amino- (Index from
ACD/Name
)
InChI=1S/C5H5N5O/c6-5-9-3-2(4(... (truncated)
(INChI)
UYTPUPDQBNUYGX-UHFFFAOYSA-N (InChI Key)
InChI=1/C5H5N5O/c6-5-9-3-2(4(1... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
ChEBI
;
Links from Unichem:
ChEMBL;DrugBank;PDBe (Protein Data Bank Europe);Guide to Pharmacology;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;eMolecules... (truncated)
Molecule keywords
DOI
13C Spectrum
20073923 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
4151.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
Spectral Data
Additional Data
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Type: 13C
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Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
ocmainz inhouse-2
2
S
160.10
160.1
3
S
162.30
162.2
6
S
119.65
119.6
8
S
168.89
168.8
10
D
150.15
150.1
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Spectral Data
Additional Data
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Type: 1H Unreported
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Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
4-H
5-H
7-H
10-H
8.751
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